5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione

C15H18O3 — CID 550727

IUPAC5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-11-12(10-8-6-5-7-9-10)18-14(17)15(2,3)13(11)16/h5-9,11-12H,4H2,1-3H3
InChIKeyBXCYIBCBVGYMFT-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.91
Rot. Bonds2

About 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione

5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione (PubChem CID 550727) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione.

Molecular Properties

Compound Name5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione
PubChem CID550727
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione
SMILESCCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1
InChIInChI=1S/C15H18O3/c1-4-11-12(10-8-6-5-7-9-10)18-14(17)15(2,3)13(11)16/h5-9,11-12H,4H2,1-3H3
InChIKeyBXCYIBCBVGYMFT-UHFFFAOYSA-N
XLogP2.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Benzyl acetoacetate
CID 142266
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl octanoate
CID 82511
1-Phenylpropyl butyrate
CID 61447
Benzyl caprate
CID 562246
Butanoic acid, 3-oxo-, 1-phenylethyl ester
CID 38515
Benzyl nonanoate
CID 80960
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
4,4-dimethyl-3-[(E)-2-phenylethenyl]-2-oxaspiro[5.5]undecane-1,5-dione
CID 5291593
dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione?
The IUPAC name of 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione (CID 550727) is 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione.
What is the SMILES notation for 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione?
The canonical SMILES for 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione is CCC1C(=O)C(C)(C)C(=O)OC1c1ccccc1.
What is the InChIKey of 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione?
The InChIKey is BXCYIBCBVGYMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-4-11-12(10-8-6-5-7-9-10)18-14(17)15(2,3)13(11)16/h5-9,11-12H,4H2,1-3H3.
What are the key properties of 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione?
5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione has a molecular weight of 246.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3,3-dimethyl-6-phenyloxane-2,4-dione is sourced from PubChem (CID 550727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).